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ID: ALA2144476
Max Phase: Preclinical
Molecular Formula: C31H25N3O4
Molecular Weight: 503.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(C)c1NC(=O)C1C(c2ccc3c(c2)OCO3)=Nc2ccccc2N1C(=O)c1ccccc1
Standard InChI: InChI=1S/C31H25N3O4/c1-19-9-8-10-20(2)27(19)33-30(35)29-28(22-15-16-25-26(17-22)38-18-37-25)32-23-13-6-7-14-24(23)34(29)31(36)21-11-4-3-5-12-21/h3-17,29H,18H2,1-2H3,(H,33,35)
Standard InChI Key: NDKUUASOPCASDM-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
TAR DNA-binding protein 43 40113 Activities
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Associated Targets(non-human)
Aberrant vpr protein 14595 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 503.56 | Molecular Weight (Monoisotopic): 503.1845 | AlogP: 5.82 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.23 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.32 | CX Basic pKa: 0.24 | CX LogP: 6.43 | CX LogD: 6.43 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.38 | Np Likeness Score: -0.74 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):